Crystallography Open Database

Information card for entry 8107290

Preview

Coordinates	8107290.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,5,6,7-tetramethoxy-3',4'-methylenedioxy-flavone
Formula	C20 H18 O8
Calculated formula	C20 H18 O8
SMILES	O1COc2c1cc(C1Oc3cc(OC)c(OC)c(OC)c3C(=O)C=1OC)cc2
Title of publication	Crystal structure of 3,5,6,7-tetramethoxy-3′,4′-methylenedioxy-flavone, C20H18O8
Authors of publication	Gu, Ming; Li, Ji-Xin; Ye, Jiang-Hai; Zou, Juan; Liu, Ya-Hua
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	6
Pages of publication	1049 - 1050
a	7.3855 ± 0.0002 Å
b	28.1424 ± 0.0009 Å
c	8.5863 ± 0.0003 Å
α	90°
β	98.404 ± 0.001°
γ	90°
Cell volume	1765.46 ± 0.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0805
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284129 (current)	2023-06-01	cif/ Adding structures of 8107290 via cif-deposit CGI script.	8107290.cif